N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

C14H18N4O — CID 139361012

IUPACN-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCNc1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C14H18N4O/c1-15-12-5-3-4-11(6-12)14(8-19-9-14)7-13-17-16-10-18(13)2/h3-6,10,15H,7-9H2,1-2H3
InChIKeyRPKZRJHXOBYLFF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.37
Rot. Bonds4

About N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (PubChem CID 139361012) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

Molecular Properties

Compound NameN-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
PubChem CID139361012
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCNc1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C14H18N4O/c1-15-12-5-3-4-11(6-12)14(8-19-9-14)7-13-17-16-10-18(13)2/h3-6,10,15H,7-9H2,1-2H3
InChIKeyRPKZRJHXOBYLFF-UHFFFAOYSA-N
XLogP1.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The IUPAC name of N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (CID 139361012) is N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.
What is the SMILES notation for N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The canonical SMILES for N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is CNc1cccc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The InChIKey is RPKZRJHXOBYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-15-12-5-3-4-11(6-12)14(8-19-9-14)7-13-17-16-10-18(13)2/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline has a molecular weight of 258.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is sourced from PubChem (CID 139361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).